Commit 7b891d9c authored by Gregor Michalicek's avatar Gregor Michalicek

Some bugfixes for lapw%kvec and lapw%nkvec arrays

parent d9aef19d
...@@ -115,7 +115,7 @@ CONTAINS ...@@ -115,7 +115,7 @@ CONTAINS
!---> loop over atom types !---> loop over atom types
!$OMP PARALLEL DO & !$OMP PARALLEL DO &
!$OMP& DEFAULT(none)& !$OMP& DEFAULT(none)&
!$OMP& PRIVATE(n,nn,natom,k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,& !$OMP& PRIVATE(n,nn,natom,k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,lo,nkvec,&
!$OMP& alo1,blo1,clo1,inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,jatom,lmp,inv_f,lm)& !$OMP& alo1,blo1,clo1,inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,jatom,lmp,inv_f,lm)&
!$OMP& SHARED(noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,& !$OMP& SHARED(noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,&
!$OMP& jspin,qss,& !$OMP& jspin,qss,&
......
...@@ -506,7 +506,7 @@ CONTAINS ...@@ -506,7 +506,7 @@ CONTAINS
CALL orthoglo(& CALL orthoglo(&
sym%invs,atoms,nkvec(lo,iintsp),lo,l,linindq,.FALSE., cwork(-2*atoms%llod,1,1,iintsp),linind) sym%invs,atoms,nkvec(lo,iintsp),lo,l,linindq,.FALSE., cwork(-2*atoms%llod,1,1,iintsp),linind)
IF (linind) THEN IF (linind) THEN
lapw%kvec(nkvec(lo,iintsp),lo,ntyp) = k lapw%kvec(nkvec(lo,iintsp),lo,na) = k
ELSE ELSE
nkvec(lo,iintsp) = nkvec(lo,iintsp) - 1 nkvec(lo,iintsp) = nkvec(lo,iintsp) - 1
ENDIF ENDIF
...@@ -529,7 +529,7 @@ CONTAINS ...@@ -529,7 +529,7 @@ CONTAINS
CALL orthoglo(& CALL orthoglo(&
sym%invs,atoms,nkvec(lo,iintsp),lo,l,linindq,.TRUE., cwork(-2*atoms%llod,1,1,iintsp),linind) sym%invs,atoms,nkvec(lo,iintsp),lo,l,linindq,.TRUE., cwork(-2*atoms%llod,1,1,iintsp),linind)
IF (linind) THEN IF (linind) THEN
lapw%kvec(nkvec(lo,iintsp),lo,ntyp) = k lapw%kvec(nkvec(lo,iintsp),lo,na) = k
! write(*,*) nkvec(lo,iintsp),k,' <- ' ! write(*,*) nkvec(lo,iintsp),k,' <- '
ELSE ELSE
nkvec(lo,iintsp) = nkvec(lo,iintsp) - 1 nkvec(lo,iintsp) = nkvec(lo,iintsp) - 1
...@@ -570,7 +570,7 @@ CONTAINS ...@@ -570,7 +570,7 @@ CONTAINS
ENDIF ENDIF
ENDDO ENDDO
IF ( enough ) THEN IF ( enough ) THEN
lapw%nkvec(:atoms%nlo(ntyp),ntyp)=nkvec(:atoms%nlo(ntyp),1) lapw%nkvec(:atoms%nlo(ntyp),na)=nkvec(:atoms%nlo(ntyp),1)
RETURN RETURN
ENDIF ENDIF
ENDDO ENDDO
......
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